Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1231948-70-1 / 8-methoxy-1-methylisoquinoline
Basic Information
CAS
1231948-70-1
Multi CAS
No
Molecular Formula
C11H11NO
Molecular Weight
173.210000
Exact Mass
173.084064
SMILES
CC1=NC=CC2=C1C(=CC=C2)OC
InChI
InChI=1S/C11H11NO/c1-8-11-9(6-7-12-8)4-3-5-10(11)13-2/h3-7H,1-2H3
InChIKey
KRTRYLDNEKLDSZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
10
Fraction Csp3
0.18
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
53.03
TPSA
22.12
LogP / Solubility
WLOGP
2.55
MLOGP
2.24
XLogP3
2.5
Consensus LogP
2.43
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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